N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase ID: 788159
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: n1(c(cc(n1)C)CNC(=O)CCc1n[nH]c2c1CCCC2)C
• Canonical SMILES: O=C(NCc1cc(nn1C)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H23N5O/c1-11-9-12(21(2)20-11)10-17-16(22)8-7-15-13-5-3-4-6-14(13)18-19-15/h9H,3-8,10H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: VTXSKNBDIXEPFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.062904
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0694064
• LogD (pH = 7.4): 1.0704354
• Log P: 1.0704485
• Molar Refractivity: 97.4478 cm^3
• Polarizability: 32.12369 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.06
• LOG S: -2.3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5